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| CAS No.: | 108612-45-9 |
|---|---|
| Name: | Mizolastine |
| Molecular Structure: | |
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| Formula: | C24H25FN6O |
| Molecular Weight: | 432.501 |
| Synonyms: | 4(1H)-Pyrimidinone,2-[[1-[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]-4-piperidinyl]methylamino]-(9CI);MKC 431;Mistamine;Mizollen;SL 850324;Zolistan; |
| EINECS: | 1308068-626-2 |
| Density: | 1.34 g/cm3 |
| Melting Point: | 217° |
| PSA: | 70.05000 |
| LogP: | 3.47720 |
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Specification
The Mizolastine, with the CAS registry number 108612-45-9, has the systematic name and IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one. It belongs to the product categories of Antihistaminic and APIs. And the molecular formula of the chemical is C24H25FN6O. It is a once daily, non-sedating antihistamine which blocks H1 receptors and is commonly fast-acting. It does not prevent the actual release of histamine from mast cells, just prevents it binding to receptors.
The physical properties of Mizolastine are as followings: (1)ACD/LogP: 3.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.09; (4)ACD/LogD (pH 7.4): 2.47; (5)ACD/BCF (pH 5.5): 1.09; (6)ACD/BCF (pH 7.4): 25.9; (7)ACD/KOC (pH 5.5): 8; (8)ACD/KOC (pH 7.4): 190.77; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 56.97 Å2; (13)Index of Refraction: 1.682; (14)Molar Refractivity: 121.97 cm3; (15)Molar Volume: 321.8 cm3; (16)Polarizability: 48.35×10-24cm3; (17)Surface Tension: 52.6 dyne/cm; (18)Density: 1.34 g/cm3.
Synthesis methods: Dissolved 4-piperidyl ethyl carbamate hydrochloride in the methanol, and neutralized it by sodium methoxide. Then the product can react with 2-chloro-1-[(-4-- fluorophenyl) methyl]-1H-benzimidazole with the temperature of 140°C. Add methylene chloride and sodium hydroxide, you can get [1[1-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-yl]-4-piperidyl] ethyl carbamate. Make it dissolved in the dimethylformamide, and keep stirring, then add methyl iodide solution of dimethylformamide, you can get [1-[1-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-base]]-4-piperidinyl]-1H-methyl-ethyl carbamate. Make it dissolved in acetic acid and hydrobromic, and the product is [1[1-[(4 - fluorophenyl) methyl]-1H-benzimidazole-2-base]-N-methyl-4-piperidine ammonia monohydrate. It react with methyl thiourea, the mizolastine is obtained.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C5/C=C\N=C(\N(C)C4CCN(c1nc3ccccc3n1Cc2ccc(F)cc2)CC4)N5
(2)InChI: InChI=1/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)
(3)InChIKey: PVLJETXTTWAYEW-UHFFFAOYAR
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LD50 | oral | > 1gm/kg (1000mg/kg) | United States Patent Document. Vol. #4820710, |